5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid

C35H41N5O2S — CID 135135898

IUPAC5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid
SMILESCCCCCCN(Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2CC2/C(N)=C/NC)c1)Sc1cccc(-c2ccccc2)c1
InChIInChI=1S/C35H41N5O2S/c1-3-4-5-9-18-39(43-29-17-11-15-27(20-29)26-13-7-6-8-14-26)24-25-12-10-16-28(19-25)40-34(32(22-38-40)35(41)42)31-21-30(31)33(36)23-37-2/h6-8,10-17,19-20,22-23,30-31,37H,3-5,9,18,21,24,36H2,1-2H3,(H,41,42)/b33-23-/t30?,31-/m1/s1
InChIKeyLSJDLFDZUIVDHK-PGIIJWHMSA-N
MW595.81 g/mol
LogP7.45
Rot. Bonds15

About 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid

5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 135135898) has the molecular formula C35H41N5O2S and a molecular weight of 595.81 g/mol. Its IUPAC name is 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID135135898
Molecular FormulaC35H41N5O2S
Molecular Weight595.81 g/mol
Exact Mass595.30
IUPAC Name5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid
SMILESCCCCCCN(Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2CC2/C(N)=C/NC)c1)Sc1cccc(-c2ccccc2)c1
InChIInChI=1S/C35H41N5O2S/c1-3-4-5-9-18-39(43-29-17-11-15-27(20-29)26-13-7-6-8-14-26)24-25-12-10-16-28(19-25)40-34(32(22-38-40)35(41)42)31-21-30(31)33(36)23-37-2/h6-8,10-17,19-20,22-23,30-31,37H,3-5,9,18,21,24,36H2,1-2H3,(H,41,42)/b33-23-/t30?,31-/m1/s1
InChIKeyLSJDLFDZUIVDHK-PGIIJWHMSA-N
XLogP7.45
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid (CID 135135898) is 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid is CCCCCCN(Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2CC2/C(N)=C/NC)c1)Sc1cccc(-c2ccccc2)c1.
What is the InChIKey of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is LSJDLFDZUIVDHK-PGIIJWHMSA-N. The full InChI is InChI=1S/C35H41N5O2S/c1-3-4-5-9-18-39(43-29-17-11-15-27(20-29)26-13-7-6-8-14-26)24-25-12-10-16-28(19-25)40-34(32(22-38-40)35(41)42)31-21-30(31)33(36)23-37-2/h6-8,10-17,19-20,22-23,30-31,37H,3-5,9,18,21,24,36H2,1-2H3,(H,41,42)/b33-23-/t30?,31-/m1/s1.
What are the key properties of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid?
5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 595.81 g/mol, XLogP of 7.45, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135135898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).